N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-2-methylsulfanylpyridine-3-carboxamide

C22H25N5O4S — CID 2557629

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-2-methylsulfanylpyridine-3-carboxamide
SMILESCOCCCN(C(=O)c1cccnc1SC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H25N5O4S/c1-31-13-7-12-26(21(29)16-10-6-11-24-20(16)32-2)17-18(23)27(22(30)25-19(17)28)14-15-8-4-3-5-9-15/h3-6,8-11H,7,12-14,23H2,1-2H3,(H,25,28,30)
InChIKeyUQKMOIZEBXMTTJ-UHFFFAOYSA-N
MW455.54 g/mol
LogP1.97
Rot. Bonds9

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-2-methylsulfanylpyridine-3-carboxamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-2-methylsulfanylpyridine-3-carboxamide (PubChem CID 2557629) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-2-methylsulfanylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-2-methylsulfanylpyridine-3-carboxamide
PubChem CID2557629
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-2-methylsulfanylpyridine-3-carboxamide
SMILESCOCCCN(C(=O)c1cccnc1SC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C22H25N5O4S/c1-31-13-7-12-26(21(29)16-10-6-11-24-20(16)32-2)17-18(23)27(22(30)25-19(17)28)14-15-8-4-3-5-9-15/h3-6,8-11H,7,12-14,23H2,1-2H3,(H,25,28,30)
InChIKeyUQKMOIZEBXMTTJ-UHFFFAOYSA-N
XLogP1.97
TPSA123.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-2-methylsulfanylpyridine-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 24688003
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-2,5-dimethylfuran-3-carboxamide
CID 26119707
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-5-methylthiophene-2-carboxamide
CID 26119620
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[benzyl(methyl)amino]-N-(3-methoxypropyl)acetamide
CID 27133730
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-5-chloro-N-(3-methoxypropyl)thiophene-2-carboxamide
CID 26119589
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-4,5-dimethylthiophene-2-carboxamide
CID 31493312
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-(2,6-dimethylphenoxy)-N-(3-methoxypropyl)propanamide
CID 39090858
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-1,3-benzothiazole-6-carboxamide
CID 16548964
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(2-chloro-6-fluorophenyl)-N-(3-methoxypropyl)acetamide
CID 4816291
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(4-chlorophenoxy)-N-(3-methoxypropyl)acetamide
CID 42970323
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-3-pyrrol-1-ylbenzamide
CID 25333302
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-3-(2-methylphenoxy)propanamide
CID 24687151

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-2-methylsulfanylpyridine-3-carboxamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-2-methylsulfanylpyridine-3-carboxamide (CID 2557629) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-2-methylsulfanylpyridine-3-carboxamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-2-methylsulfanylpyridine-3-carboxamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-2-methylsulfanylpyridine-3-carboxamide is COCCCN(C(=O)c1cccnc1SC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-2-methylsulfanylpyridine-3-carboxamide?
The InChIKey is UQKMOIZEBXMTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S/c1-31-13-7-12-26(21(29)16-10-6-11-24-20(16)32-2)17-18(23)27(22(30)25-19(17)28)14-15-8-4-3-5-9-15/h3-6,8-11H,7,12-14,23H2,1-2H3,(H,25,28,30).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-2-methylsulfanylpyridine-3-carboxamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-2-methylsulfanylpyridine-3-carboxamide has a molecular weight of 455.54 g/mol, XLogP of 1.97, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methoxypropyl)-2-methylsulfanylpyridine-3-carboxamide is sourced from PubChem (CID 2557629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).